Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddings

• Asıl Yazarlar: Jie Dong (Yazar), Mihayl Varbanov (Yazar), Stéphanie Philippot (Yazar), Fanny Vreken (Yazar), Wen-bin Zeng (Yazar), Vincent Blay (Yazar)
• Materyal Türü: Kitap
• Baskı/Yayın Bilgisi: Taylor & Francis Group, 2023-12-01T00:00:00Z.
• Konular: article
• Online Erişim: Connect to this object online.

Ligand-based drug design methods are thought to require large experimental datasets to become useful for virtual screening. In this work, we propose a computational strategy to design novel inhibitors of coronavirus main protease, Mpro. The pipeline integrates publicly available screening and bindin...